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CIF file

# This CIF file was created by TO_anneal version 1.011

data_2_2_625281_bgbmin.cif
# energy = 0.023125
#FD = 21.25 T-atoms/1000 Angstroms^3

_cell_length_a           12.2947
_cell_length_b           6.9838
_cell_length_c           6.9302
_cell_angle_alpha        41.4681
_cell_angle_beta         150.2310
_cell_angle_gamma        137.7385
_symmetry_space_group_name_H-M  'P -1'
_symmetry_Int_Tables_number 2

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.24906 0.04534 0.44347
O O_11_1 0.00000 1.00000 1.00000
O O_12_1 0.26090 0.21630 0.54053
O O_12_2 0.29789 0.72135 0.79533
O O_12_3 0.44218 0.24568 0.44642
Si Si2 0.50000 0.43608 0.81908
O O_22_1 0.50000 0.50000 1.00000

_iza_sc_Energy_eV_TO2 = 0.023125

_iza_sc_FrameworkDensity = 21.250217

_iza_sc_avgTD10 = 833.000

loop_
_iza_sc_CoordinationSequence
1 4 10 21 36 54 78 106 136 173 214 256 306 360 414 477 
1 4 10 21 36 54 78 106 136 173 214 256 306 360 414 477

loop_
_iza_sc_VertexSymbols
4.6.4.6.6.8_{2}
4.6.4.6.6.8_{2}

#MMJT_TO_anneal_parms 21 12.294681991 6.983815460 6.930207421 0.723754751 2.622025479 2.403990531 0.249057172 0.045342919 0.443472959 0.499999246 0.436083107 0.819081684 0.260895561 0.216301294 0.540532224 0.297887396 0.721349001 0.795334922 0.442179593 0.245682591 0.446415144 0.023125195
# Graph Descriptor
# 2
# 2
# 0 0 
# 5
# 0 9 0
# 0 0 1
# 0 20 1
# 0 22 1
# 1 23 1

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2_2_625281 Dupes Run TOTOPOL

CIF file